2-[methyl(piperidin-4-yl)amino]ethan-1-ol dihydrochloride

• ChemBase ID: 38274
• Molecular Formular: C8H20Cl2N2O
• Molecular Mass: 231.1632
• Monoisotopic Mass: 230.09526863
• SMILES: N1CCC(N(CCO)C)CC1.Cl.Cl
• Canonical SMILES: OCCN(C1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C8H18N2O.2ClH/c1-10(6-7-11)8-2-4-9-5-3-8;;/h8-9,11H,2-7H2,1H3;2*1H
• InChIKey: DGPUINMSKCVTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(piperidin-4-yl)amino]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[methyl(piperidin-4-yl)amino]ethanol dihydrochloride
• Synonyms: 2-(Methyl-piperidin-4-yl-amino)-ethanol dihydrochloride; 2-[Methyl(piperidin-4-yl)amino]ethanol dihydrochloride

Database IDs

• MDL Number: MFCD09864394
• PubChem SID: 161001581
• PubChem CID: 46737159

CALCULATED PROPERTIES

• Acid pKa: 15.593301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.442791
• LogD (pH = 7.4): -4.2268267
• Log P: -0.85617435
• Molar Refractivity: 46.4368 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H20Cl2N2O

DETAILS

Sigma Aldrich - CBR00659

Other Notes
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Legal Information
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